N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 826397
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)N1CCC(c3nc(n[nH]3)C)CC1)cc2)C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(n1)C)Nc1ccc2c(c1)N(C)C(=O)C(O2)C
• InChI: InChI=1S/C19H24N6O3/c1-11-18(26)24(3)15-10-14(4-5-16(15)28-11)21-19(27)25-8-6-13(7-9-25)17-20-12(2)22-23-17/h4-5,10-11,13H,6-9H2,1-3H3,(H,21,27)(H,20,22,23)
• InChIKey: LWRFXGYJKWGEGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.136815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3213792
• LogD (pH = 7.4): 1.3139206
• Log P: 1.3215871
• 摩尔折射率: 105.4908 cm^3
• 极化性: 38.83751 Å^3
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.44
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 2